< Back to small molecule database

BDBM538045

E3L024002
Internal ID: BDB024002
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024002/BDB024002.sdf
Basic Properties
Compound ID
E3L024002
Internal ID
BDB024002
Molecular formula
C23H23FN3O3P
Molecular weight
439.427000
Exact mass
439.146106
XLogP
2.8936
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BRSZGGBHINPRIY-UHFFFAOYSA-N
SMILES
O=C(C1CC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538045 (preferred) 4-[[3-[1-(cyclopropanecarbonyl)-4-oxo-1,4lambda5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM538045 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM538045 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538045 Open - 10.7270/Q20Z76F7
PubChem CID71478287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024002/BDB024002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024002/BDB024002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024002/BDB024002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024002/BDB024002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024002/BDB024002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538045 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1